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. 2020 Sep 15;12(41):46212–46219. doi: 10.1021/acsami.0c13960

Table 2. Direct Band Gap (eV) at the K-Point of Materials Using PBE and HSE06 Functionals.

materials material type structure Eg (using PBE) Eg (using HSE06)
WS2 monolayer hexagonal (2D) 1.83 2.78
WSSe Janus monolayer hexagonal (2D) 1.72 2.15
WSTe Janus monolayer hexagonal (2D) 1.23 1.71